| SpectraBase Spectrum ID |
CCY4pqUj3AU |
| Name |
ST 29:1;O;Hex;FA 24:6 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Acylhexosyl sitosterol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
914.699955360 u |
| Formula |
C59H94O7 |
| InChI |
InChI=1S/C59H94O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-53(60)64-42-52-54(61)55(62)56(63)57(66-52)65-47-37-39-58(6)46(41-47)33-34-48-50-36-35-49(59(50,7)40-38-51(48)58)44(5)31-32-45(9-2)43(3)4/h10-11,13-14,16-17,19-20,22-23,25-26,33,43-45,47-52,54-57,61-63H,8-9,12,15,18,21,24,27-32,34-42H2,1-7H3/b11-10-,14-13-,17-16-,20-19-,23-22-,26-25- |
| InChIKey |
MYGKAXOQMSMZNL-BLJRLOTANA-N |
| Ion Polarity |
N |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+CH3COO]- |
| SMILES |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
